1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea

C32H29F3N6O2S2 — CID 154039629

About 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea (PubChem CID 154039629) has the molecular formula C32H29F3N6O2S2 and a molecular weight of 650.75 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea
• PubChem CID: 154039629
• Molecular Formula: C32H29F3N6O2S2
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.17
• IUPAC Name: 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=S)NC/C=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1
• InChI: InChI=1S/C32H29F3N6O2S2/c1-20(2)26-15-6-21(3)17-27(26)41-28(42)18-45-31(41)38-30(44)36-16-4-5-22-7-9-23(10-8-22)29-37-19-40(39-29)24-11-13-25(14-12-24)43-32(33,34)35/h4-15,17,19-20H,16,18H2,1-3H3,(H,36,44)/b5-4+,38-31?
• InChIKey: SIKTWQWKPIENJP-FOQAOMBVSA-N
• XLogP: 7.29
• TPSA: 84.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea?

The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea (CID 154039629) is 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea.

What is the SMILES notation for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea?

The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea is Cc1ccc(C(C)C)c(N2C(=O)CSC2=NC(=S)NC/C=C/c2ccc(-c3ncn(-c4ccc(OC(F)(F)F)cc4)n3)cc2)c1.

What is the InChIKey of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea?

The InChIKey is SIKTWQWKPIENJP-FOQAOMBVSA-N. The full InChI is InChI=1S/C32H29F3N6O2S2/c1-20(2)26-15-6-21(3)17-27(26)41-28(42)18-45-31(41)38-30(44)36-16-4-5-22-7-9-23(10-8-22)29-37-19-40(39-29)24-11-13-25(14-12-24)43-32(33,34)35/h4-15,17,19-20H,16,18H2,1-3H3,(H,36,44)/b5-4+,38-31?.

What are the key properties of 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea?

1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea has a molecular weight of 650.75 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-methyl-2-propan-2-ylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-3-[(E)-3-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]prop-2-enyl]thiourea is sourced from PubChem (CID 154039629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).